
 Binospirone

 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.9627    2.7006    1.9641 C   0  0  0  0  0
   -0.9686    3.6568    1.3348 C   0  0  0  0  0
    0.3021    2.8221    1.2414 C   0  0  0  0  0
   -0.1756    1.3805    0.9320 C   0  0  0  0  0
   -1.6975    1.3939    1.2306 C   0  0  0  0  0
    0.5313    0.3437    1.8040 C   0  0  0  0  0
    1.9983    0.1836    1.4745 C   0  0  0  0  0
    2.7834   -0.1906    2.3486 O   0  0  0  0  0
    2.3681    0.3921    0.1483 N   0  0  0  0  0
    1.5309    0.8495   -0.8642 C   0  0  0  0  0
    1.9222    1.0787   -2.0101 O   0  0  0  0  0
    0.0650    0.9932   -0.5261 C   0  0  0  0  0
    3.7799    0.2225   -0.1903 C   0  0  0  0  0
    4.5755    1.5420   -0.1274 C   0  0  0  0  0
    4.5435    2.1595    1.2070 N   0  0  0  0  0
    5.4449    3.3130    1.2750 C   0  0  0  0  0
    5.5042    3.9776    2.6628 C   0  0  0  0  0
    4.1322    4.4590    3.1316 C   0  0  0  0  0
    4.2174    5.0419    4.4403 O   0  0  0  0  0
    5.2601    5.9268    4.5233 C   0  0  0  0  0
    5.2398    6.8233    5.5905 C   0  0  0  0  0
    6.2519    7.7763    5.7185 C   0  0  0  0  0
    7.2861    7.8267    4.7829 C   0  0  0  0  0
    7.3163    6.9158    3.7256 C   0  0  0  0  0
    6.3111    5.9574    3.6040 C   0  0  0  0  0
    6.4151    5.0894    2.5501 O   0  0  0  0  0
   -2.9971    3.0369    1.8488 H   0  0  0  0  0
   -1.7566    2.5833    3.0345 H   0  0  0  0  0
   -1.3041    3.9524    0.3337 H   0  0  0  0  0
   -0.8274    4.5627    1.9310 H   0  0  0  0  0
    0.9828    3.2290    0.4867 H   0  0  0  0  0
    0.8248    2.8627    2.2051 H   0  0  0  0  0
   -2.0294    0.5349    1.8235 H   0  0  0  0  0
   -2.2786    1.3852    0.2996 H   0  0  0  0  0
    0.4463    0.6192    2.8626 H   0  0  0  0  0
    0.0690   -0.6447    1.6859 H   0  0  0  0  0
   -0.3621    1.7529   -1.1926 H   0  0  0  0  0
   -0.4179    0.0368   -0.7628 H   0  0  0  0  0
    3.8564   -0.1874   -1.2048 H   0  0  0  0  0
    4.2381   -0.5157    0.4786 H   0  0  0  0  0
    4.1690    2.2500   -0.8589 H   0  0  0  0  0
    5.6108    1.3214   -0.4147 H   0  0  0  0  0
    4.7968    1.4611    1.9120 H   0  0  0  0  0
    5.1385    4.0653    0.5365 H   0  0  0  0  0
    6.4642    3.0127    0.9983 H   0  0  0  0  0
    5.9304    3.2736    3.3910 H   0  0  0  0  0
    3.4252    3.6263    3.2026 H   0  0  0  0  0
    3.7081    5.2054    2.4478 H   0  0  0  0  0
    4.4288    6.7887    6.3124 H   0  0  0  0  0
    6.2301    8.4827    6.5443 H   0  0  0  0  0
    8.0704    8.5731    4.8783 H   0  0  0  0  0
    8.1252    6.9491    3.0013 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
Binospirone

>  <PubChem CID>
60769

>  <Formula>
C20H26N2O4

>  <Molecular Weight>
358.438000

>  <IUPAC Name>
8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2

>  <InChI Key>
BVMYCHKQPGEOSI-UHFFFAOYSA-N

